GENERAL INFO

Title: 000256486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.469425892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.8739 -1.0927 1.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6378 -91.1594 -86.3018 0.2018 0.1241 -5.6264

JOB |

Energies

Energy Value Units
SCF Done: -527.469445799 Eh
Zero-point correction 0.369057 Eh
Thermal correction to Energy 0.387268 Eh
Thermal correction to Enthalpy 0.388212 Eh
Thermal correction to Gibbs Free Energy 0.322326 Eh
Sum of electronic and zero-point Energies -527.100389 Eh
Sum of electronic and thermal Energies -527.082178 Eh
Sum of electronic and thermal Enthalpies -527.081234 Eh
Sum of electronic and thermal Free Energies -527.147120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -0.7848 1.1587 1.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6347 -90.2232 -87.2808 -0.1359 0.0829 5.9461

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